GENERAL INFO

Title: 000188953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 1 N 3 O 7 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1481.26865193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9022 0.5673 -6.1235 7.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9618 -112.8562 -127.8512 -23.3059 1.5326 3.7610

JOB |

Energies

Energy Value Units
SCF Done: -1481.26860250 Eh
Zero-point correction 0.240703 Eh
Thermal correction to Energy 0.261733 Eh
Thermal correction to Enthalpy 0.262678 Eh
Thermal correction to Gibbs Free Energy 0.190919 Eh
Sum of electronic and zero-point Energies -1481.027900 Eh
Sum of electronic and thermal Energies -1481.006869 Eh
Sum of electronic and thermal Enthalpies -1481.005925 Eh
Sum of electronic and thermal Free Energies -1481.077683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6454 0.9126 -5.5349 7.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1353 -118.4119 -129.7097 -28.3122 -5.2280 -1.2528

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